Of course it works with a "generic" pseudopotential. Please provide your
pseudopotential file
Paolo
On 28/11/2022 22:33, Johnson, Miles R. wrote:
Hello all,
I'm trying to perform a simple graphene computation with the following
input I got from here:
https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2010-May%2F016890.html&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cbbf6502c55d646868c9f08dad188566f%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638052680750659776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0oUxaoOHUj1yzK5pQpNhaXjpslUO%2BatVx8p9qgIZvi4%3D&reserved=0>. It works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has some syntax changed in the new version or is this just a bug?
&CONTROL
calculation = 'scf'
restart_mode='from_scratch'
prefix='graphene'
pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
outdir='/home/milesj/nonmag/tmp/'
/
&SYSTEM
ibrav=4
celldm(1)=4.6595
celldm(3)=4.0571
nat=2
ntyp=1
ecutwfc=40.0
ecutrho=200.0
occupations='smearing'
smearing='gaussian'
nbnd = 8
degauss=0.02
/
&ELECTRONS
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
C 12.011 C_FR_stringent_sol.upf
ATOMIC_POSITIONS (angstrom)
C 0.000000000 0.000000000 0.000000000
C 1.232850116 0.706423116 0.000000000
K_POINTS {automatic}
16 16 1 0 0 0
Thanks,
Miles
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
